MMsINC Database Search


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MMsINC code: MMs00436472

Type: Neutral
Formula: C₁₂H₁₀N₄OS₃

SMILES:

s1c2ncnc(SCC(=O)Nc3sccn3)c2cc1C

InChI:

InChI=1/C12H10N4OS3/c1-7-4-8-10(14-6-15-11(8)20-7)19-5-9(17)16-12-13-2-3-18-12/h2-4,6H,5H2,1H3,(H,13,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4239 kcal/mol

Physical Properties
Molecular Weight: 322.437 g/mol	logS: -5.66652	SlogP: 3.18702	Reactive groups: 0

Topological Properties
Globularity: 0.00533401	Sterimol/B1: 2.26313	Sterimol/B2: 2.37491	Sterimol/B3: 2.5121
Sterimol/B4: 7.8409	Sterimol/L: 17.5522

Surface and Volume Properties
Accessible surface: 528.5	Positive charged surface: 294.275	Negative charged surface: 228.359	Volume: 268.625
Hydrophobic surface: 355.034	Hydrophilic surface: 173.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.